(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H23F5N2O8S — CID 90944816

IUPAC(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@H](CSC(F)(F)C(F)(F)F)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C24H23F5N2O8S/c1-31(2)15-14-17(34)11-8(6-40-24(28,29)23(25,26)27)7-4-3-5-9(32)10(7)16(33)12(11)19(36)22(14,39)20(37)13(18(15)35)21(30)38/h3-5,8,11-15,17,32,34,39H,6H2,1-2H3,(H2,30,38)/t8-,11+,12?,13?,14+,15-,17-,22-/m0/s1
InChIKeyRNPUOHUFYPJOFG-QAZQOQPJSA-N
MW594.51 g/mol
LogP0.27
Rot. Bonds5

About (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90944816) has the molecular formula C24H23F5N2O8S and a molecular weight of 594.51 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90944816
Molecular FormulaC24H23F5N2O8S
Molecular Weight594.51 g/mol
Exact Mass594.11
IUPAC Name(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@H](CSC(F)(F)C(F)(F)F)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C24H23F5N2O8S/c1-31(2)15-14-17(34)11-8(6-40-24(28,29)23(25,26)27)7-4-3-5-9(32)10(7)16(33)12(11)19(36)22(14,39)20(37)13(18(15)35)21(30)38/h3-5,8,11-15,17,32,34,39H,6H2,1-2H3,(H2,30,38)/t8-,11+,12?,13?,14+,15-,17-,22-/m0/s1
InChIKeyRNPUOHUFYPJOFG-QAZQOQPJSA-N
XLogP0.27
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.51
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4S,4aR,5S,5aR,12aS)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methylidene-5,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione;hydrochloride
CID 44246715
(2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione;ethanol;hydrate;hydrochloride
CID 54416523
4-(Dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 17756786
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246710
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 44246714
(4S,5S,6R,12aR)-6-(cyclohexylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684149
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691814
(4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703276
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713397
(4S,5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
CID 54715413
(4S,5S,6R,12aR)-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719870
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720445

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90944816) is (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@H](CSC(F)(F)C(F)(F)F)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RNPUOHUFYPJOFG-QAZQOQPJSA-N. The full InChI is InChI=1S/C24H23F5N2O8S/c1-31(2)15-14-17(34)11-8(6-40-24(28,29)23(25,26)27)7-4-3-5-9(32)10(7)16(33)12(11)19(36)22(14,39)20(37)13(18(15)35)21(30)38/h3-5,8,11-15,17,32,34,39H,6H2,1-2H3,(H2,30,38)/t8-,11+,12?,13?,14+,15-,17-,22-/m0/s1.
What are the key properties of (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 594.51 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90944816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).